PubChemLite - (2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-chloroprop-2-enenitrile (C18H26ClN3O4Si)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)/C=C(\C#N)/Cl)O[Si](C)(C)C(C)(C)C

InChI

InChI=1S/C18H26ClN3O4Si/c1-11-10-22(17(24)21-16(11)23)15-8-14(13(25-15)7-12(19)9-20)26-27(5,6)18(2,3)4/h7,10,13-15H,8H2,1-6H3,(H,21,23,24)/b12-7+/t13-,14+,15-/m1/s1

InChIKey

CXJKGUBNVNPRPU-KWYJDOARSA-N

Compound name

(E)-3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-chloroprop-2-enenitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.14540	196.2
[M+Na]+	434.12734	205.6
[M-H]-	410.13084	198.5
[M+NH4]+	429.17194	204.7
[M+K]+	450.10128	201.0
[M+H-H2O]+	394.13538	182.6
[M+HCOO]-	456.13632	201.7
[M+CH3COO]-	470.15197	226.5
[M+Na-2H]-	432.11279	194.4
[M]+	411.13757	194.4
[M]-	411.13867	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14540

196.2

[M+Na]+

434.12734

205.6

[M-H]-

410.13084

198.5

[M+NH4]+

429.17194

204.7

[M+K]+

450.10128

201.0

[M+H-H2O]+

394.13538

182.6

[M+HCOO]-

456.13632

201.7

[M+CH3COO]-

470.15197

226.5

[M+Na-2H]-

432.11279

194.4

[M]+

411.13757

194.4

[M]-

411.13867

194.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-chloroprop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe